Pyridoxine hydrochloride (CHEM017618)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:29:55 UTC
Update Date2016-11-09 01:15:38 UTC
Accession NumberCHEM017618
Identification
Common NamePyridoxine hydrochloride
ClassSmall Molecule
DescriptionThe hydrochloride salt of pyridoxine.
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochlorideChEBI
3-Hydroxy-4,5-dimethylol-alpha-picoline hydrochlorideChEBI
5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochlorideChEBI
Pyridoxol hydrochlorideChEBI
Vitamin b6 hydrochlorideChEBI
Hexa-betalinKegg
3-Hydroxy-4,5-dimethylol-a-picoline hydrochlorideGenerator
3-Hydroxy-4,5-dimethylol-α-picoline hydrochlorideGenerator
PyridoxinMeSH
PyridoxineMeSH
PyridoxolMeSH
RodexMeSH
Chemical FormulaC8H12ClNO3
Average Molecular Mass205.639 g/mol
Monoisotopic Mass205.051 g/mol
CAS Registry Number58-56-0
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
Traditional Namepyridoxine hydrochloride
SMILESCl.CC1=C(O)C(CO)=C(CO)C=N1
InChI IdentifierInChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
InChI KeyZUFQODAHGAHPFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridoxines
Direct ParentPyridoxines
Alternative Parents
Substituents
  • Pyridoxine
  • Hydroxypyridine
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Hydrochloride
  • Aromatic alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-0.95ChemAxon
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.11 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-fb41494ab6e8b7c05a35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-fb41494ab6e8b7c05a35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-fb41494ab6e8b7c05a35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-f6c4a0db44061d659914Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-f6c4a0db44061d659914Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-f6c4a0db44061d659914Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000151
HMDB IDHMDB0301760
FooDB IDFDB000575
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5797
ChEBI ID30961
PubChem Compound ID6019
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15098856
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17416572
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17891511
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18243627
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19481898
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20645279
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21781646
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24421551
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=27468034
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28095734
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=32460509
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=33209152
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=33936292
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=34140989
15.